GENERAL INFO

Title: 000030188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 10 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1640.81772347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2294 6.8057 -4.4573 8.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7874 -178.6201 -158.6042 -0.5148 6.3655 18.1792

JOB |

Energies

Energy Value Units
SCF Done: -1640.81768139 Eh
Zero-point correction 0.366177 Eh
Thermal correction to Energy 0.394377 Eh
Thermal correction to Enthalpy 0.395321 Eh
Thermal correction to Gibbs Free Energy 0.304108 Eh
Sum of electronic and zero-point Energies -1640.451504 Eh
Sum of electronic and thermal Energies -1640.423305 Eh
Sum of electronic and thermal Enthalpies -1640.422360 Eh
Sum of electronic and thermal Free Energies -1640.513573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0458 -7.1798 3.8305 8.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3644 -183.0739 -155.3306 -0.3017 0.1867 15.9329

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